CID 9796590

Orteronel

Structural Information

Molecular Formula
C18H17N3O2
SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@]3(CCN4C3=CN=C4)O
InChI
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
InChIKey
OZPFIJIOIVJZMN-SFHVURJKSA-N
Compound name
6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

58
References

1888
Patents

307.13208 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.139356 169.9
[M+Na]+ 330.121298 179.6
[M-H]- 306.124804 176.0
[M+NH4]+ 325.165903 188.8
[M+K]+ 346.095238 174.0
[M+H-H2O]+ 290.129340 162.1
[M+HCOO]- 352.130281 190.7
[M+CH3COO]- 366.145931 181.6
[M+Na-2H]- 328.106746 174.2
[M]+ 307.13153142 171.3
[M]- 307.13262858 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe